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Ta5Co4

Alexandria ALEX

Alex-ID: agm005503247 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta5Co4
Alex-ID
agm005503247
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.42
ų
Cell a
6.6997
Å
Cell b
6.6997
Å
Cell c
6.6997
Å
α angle
93.32
°
β angle
93.32
°
γ angle
152.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Co4
Ta
5.00 · 55.6%
Co
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3769
eV/atom
Formation energy
0.1246
eV/atom
Corrected total energy
-86.6368
eV
Raw total energy
-86.6368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
9.4447
Total magnetisation
5.2690
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Ta2Co Ta7Co6

Computed at

2023-03-19 12:39:26.747680

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005503247).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005503247
data_agm005503247
_cell_length_a     6.69969
_cell_length_b     6.69969
_cell_length_c     6.69969
_cell_angle_alpha  93.32361
_cell_angle_beta   93.32361
_cell_angle_gamma  152.13475
_cell_volume       136.42030
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.66918 0.33082 0.00000 1.00000
  Ta3 Ta 0.66918 0.66918 0.33835 1.00000
  Ta4 Ta 0.33082 0.33082 0.66165 1.00000
  Ta5 Ta 0.33082 0.66918 0.00000 1.00000
  Co1 Co 0.00000 0.34357 0.34357 1.00000
  Co2 Co 0.00000 0.65643 0.65643 1.00000
  Co3 Co 0.65643 0.00000 0.65643 1.00000
  Co4 Co 0.34357 0.00000 0.34357 1.00000
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